ChemSpider 2D Image | 1,4-Anhydro-3,5,6-trideoxy-3-{[(2S)-2-[(4-{[(3-fluorophenyl)sulfonyl]amino}benzoyl)amino]-3-(1-methylcyclopentyl)propanoyl]amino}-L-erythro-hex-2-ulose | C28H34FN3O6S

1,4-Anhydro-3,5,6-trideoxy-3-{[(2S)-2-[(4-{[(3-fluorophenyl)sulfonyl]amino}benzoyl)amino]-3-(1-methylcyclopentyl)propanoyl]amino}-L-erythro-hex-2-ulose

  • Molecular FormulaC28H34FN3O6S
  • Average mass559.649 Da
  • Monoisotopic mass559.215210 Da
  • ChemSpider ID24696683

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,4-Anhydro-3,5,6-trideoxy-3-{[(2S)-2-[(4-{[(3-fluorophenyl)sulfonyl]amino}benzoyl)amino]-3-(1-methylcyclopentyl)propanoyl]amino}-L-erythro-hex-2-ulose [ACD/IUPAC Name]
1,4-Anhydro-3,5,6-tridésoxy-3-{[(2S)-2-[(4-{[(3-fluorophényl)sulfonyl]amino}benzoyl)amino]-3-(1-méthylcyclopentyl)propanoyl]amino}-L-érythro-hex-2-ulose [French] [ACD/IUPAC Name]
1,4-Anhydro-3,5,6-tridesoxy-3-{[(2S)-2-[(4-{[(3-fluorphenyl)sulfonyl]amino}benzoyl)amino]-3-(1-methylcyclopentyl)propanoyl]amino}-L-erythro-hex-2-ulose [German] [ACD/IUPAC Name]
L-erythro-2-Hexulose, 1,4-anhydro-3,5,6-trideoxy-3-[[(2S)-2-[[4-[[(3-fluorophenyl)sulfonyl]amino]benzoyl]amino]-3-(1-methylcyclopentyl)-1-oxopropyl]amino]- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL474865/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.604
Molar Refractivity: 143.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 425.07
ACD/KOC (pH 5.5): 2628.47
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 138.98
ACD/KOC (pH 7.4): 859.41
Polar Surface Area: 139 Å2
Polarizability: 56.8±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 417.0±5.0 cm3

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